4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzaldehyde;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-1,2-dicarboxylate;cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylate

C121H140Cl8N18O11 — CID 161131330

About 4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzaldehyde;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-1,2-dicarboxylate;cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylate

4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzaldehyde;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-1,2-dicarboxylate;cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylate (PubChem CID 161131330) has the molecular formula C121H140Cl8N18O11 and a molecular weight of 2306.19 g/mol. Its IUPAC name is 4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzaldehyde;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-1,2-dicarboxylate;cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: 4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzaldehyde;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-1,2-dicarboxylate;cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylate
• PubChem CID: 161131330
• Molecular Formula: C121H140Cl8N18O11
• Molecular Weight: 2306.19 g/mol
• Exact Mass: 2300.85
• IUPAC Name: 4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzaldehyde;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-1,2-dicarboxylate;cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(NCc2ccc(-c3cnc(N)c(CCc4c(Cl)cccc4Cl)n3)cc2)C[C@@H]1C(=O)OC1CCCC1.CN(Cc1ccc(-c2cnc(N)c(CCc3c(Cl)cccc3Cl)n2)cc1)C1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)OC2CCCC2)C1.CN(Cc1ccc(-c2cnc(N)c(CCc3c(Cl)cccc3Cl)n2)cc1)C1CCN[C@@H](C(=O)OC2CCCC2)C1.Nc1ncc(-c2ccc(C=O)cc2)nc1CCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C36H45Cl2N5O4.C35H43Cl2N5O4.C31H37Cl2N5O2.C19H15Cl2N3O/c1-36(2,3)47-35(45)43-19-18-25(20-32(43)34(44)46-26-8-5-6-9-26)42(4)22-23-12-14-24(15-13-23)31-21-40-33(39)30(41-31)17-16-27-28(37)10-7-11-29(27)38;1-35(2,3)46-34(44)42-18-17-24(19-31(42)33(43)45-25-7-4-5-8-25)39-20-22-11-13-23(14-12-22)30-21-40-32(38)29(41-30)16-15-26-27(36)9-6-10-28(26)37;1-38(22-15-16-35-28(17-22)31(39)40-23-5-2-3-6-23)19-20-9-11-21(12-10-20)29-18-36-30(34)27(37-29)14-13-24-25(32)7-4-8-26(24)33;20-15-2-1-3-16(21)14(15)8-9-17-19(22)23-10-18(24-17)13-6-4-12(11-25)5-7-13/h7,10-15,21,25-26,32H,5-6,8-9,16-20,22H2,1-4H3,(H2,39,40);6,9-14,21,24-25,31,39H,4-5,7-8,15-20H2,1-3H3,(H2,38,40);4,7-12,18,22-23,28,35H,2-3,5-6,13-17,19H2,1H3,(H2,34,36);1-7,10-11H,8-9H2,(H2,22,23)/t25?,32-;24?,31-;22?,28-;/m111./s1
• InChIKey: UMFOOCAQERPXIB-AZBSNHLSSA-N
• XLogP: 25.15
• TPSA: 392.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2306.19
LogP ≤ 5	25.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzaldehyde;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-1,2-dicarboxylate;cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylate?

The IUPAC name of 4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzaldehyde;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-1,2-dicarboxylate;cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylate (CID 161131330) is 4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzaldehyde;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-1,2-dicarboxylate;cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylate.

What is the SMILES notation for 4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzaldehyde;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-1,2-dicarboxylate;cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylate?

The canonical SMILES for 4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzaldehyde;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-1,2-dicarboxylate;cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylate is CC(C)(C)OC(=O)N1CCC(NCc2ccc(-c3cnc(N)c(CCc4c(Cl)cccc4Cl)n3)cc2)C[C@@H]1C(=O)OC1CCCC1.CN(Cc1ccc(-c2cnc(N)c(CCc3c(Cl)cccc3Cl)n2)cc1)C1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)OC2CCCC2)C1.CN(Cc1ccc(-c2cnc(N)c(CCc3c(Cl)cccc3Cl)n2)cc1)C1CCN[C@@H](C(=O)OC2CCCC2)C1.Nc1ncc(-c2ccc(C=O)cc2)nc1CCc1c(Cl)cccc1Cl.

What is the InChIKey of 4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzaldehyde;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-1,2-dicarboxylate;cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylate?

The InChIKey is UMFOOCAQERPXIB-AZBSNHLSSA-N. The full InChI is InChI=1S/C36H45Cl2N5O4.C35H43Cl2N5O4.C31H37Cl2N5O2.C19H15Cl2N3O/c1-36(2,3)47-35(45)43-19-18-25(20-32(43)34(44)46-26-8-5-6-9-26)42(4)22-23-12-14-24(15-13-23)31-21-40-33(39)30(41-31)17-16-27-28(37)10-7-11-29(27)38;1-35(2,3)46-34(44)42-18-17-24(19-31(42)33(43)45-25-7-4-5-8-25)39-20-22-11-13-23(14-12-22)30-21-40-32(38)29(41-30)16-15-26-27(36)9-6-10-28(26)37;1-38(22-15-16-35-28(17-22)31(39)40-23-5-2-3-6-23)19-20-9-11-21(12-10-20)29-18-36-30(34)27(37-29)14-13-24-25(32)7-4-8-26(24)33;20-15-2-1-3-16(21)14(15)8-9-17-19(22)23-10-18(24-17)13-6-4-12(11-25)5-7-13/h7,10-15,21,25-26,32H,5-6,8-9,16-20,22H2,1-4H3,(H2,39,40);6,9-14,21,24-25,31,39H,4-5,7-8,15-20H2,1-3H3,(H2,38,40);4,7-12,18,22-23,28,35H,2-3,5-6,13-17,19H2,1H3,(H2,34,36);1-7,10-11H,8-9H2,(H2,22,23)/t25?,32-;24?,31-;22?,28-;/m111./s1.

What are the key properties of 4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzaldehyde;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-1,2-dicarboxylate;cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylate?

4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzaldehyde;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-1,2-dicarboxylate;cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylate has a molecular weight of 2306.19 g/mol, XLogP of 25.15, 32 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzaldehyde;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-1,2-dicarboxylate;cyclopentyl (2R)-4-[[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylate is sourced from PubChem (CID 161131330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).